2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C31H41ClN6O — CID 58325207

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCOC1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1
InChIInChI=1S/C31H41ClN6O/c1-39-26-8-6-20(7-9-26)16-34-28-23-10-21-11-24(28)14-31(12-21,13-23)19-37-29-25(15-33)18-36-30(38-29)35-17-22-4-2-3-5-27(22)32/h2-5,18,20-21,23-24,26,28,34H,6-14,16-17,19H2,1H3,(H2,35,36,37,38)/t20?,21?,23-,24+,26?,28?,31?
InChIKeyKKSSEMJKUKUANV-ANSDIHOPSA-N
MW549.16 g/mol
LogP6.02
Rot. Bonds10

About 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325207) has the molecular formula C31H41ClN6O and a molecular weight of 549.16 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325207
Molecular FormulaC31H41ClN6O
Molecular Weight549.16 g/mol
Exact Mass548.30
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCOC1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1
InChIInChI=1S/C31H41ClN6O/c1-39-26-8-6-20(7-9-26)16-34-28-23-10-21-11-24(28)14-31(12-21,13-23)19-37-29-25(15-33)18-36-30(38-29)35-17-22-4-2-3-5-27(22)32/h2-5,18,20-21,23-24,26,28,34H,6-14,16-17,19H2,1H3,(H2,35,36,37,38)/t20?,21?,23-,24+,26?,28?,31?
InChIKeyKKSSEMJKUKUANV-ANSDIHOPSA-N
XLogP6.02
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.16
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58325207) is 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is COC1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is KKSSEMJKUKUANV-ANSDIHOPSA-N. The full InChI is InChI=1S/C31H41ClN6O/c1-39-26-8-6-20(7-9-26)16-34-28-23-10-21-11-24(28)14-31(12-21,13-23)19-37-29-25(15-33)18-36-30(38-29)35-17-22-4-2-3-5-27(22)32/h2-5,18,20-21,23-24,26,28,34H,6-14,16-17,19H2,1H3,(H2,35,36,37,38)/t20?,21?,23-,24+,26?,28?,31?.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 549.16 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).